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Selective Arylation of 2-Bromo-4-chlorophenyl-2-bromobutanoate via a Pd-Catalyzed Suzuki Cross-Coupling Reaction and Its Electronic and Non-Linear Optical (NLO) Properties via DFT Studies

Nazeer U 1 , Rasool N 1 , Mujahid A 1 , Mansha A 1 , Zubair M 1 , Kosar N 2 Show all authors , Mahmood T 2 , Raza Shah A 1 , Shah SAA 3 , Zakaria ZA 4 , Akhtar MN 5

Affiliations 

  • 1 Department of Chemistry, Government College University, Faisalabad 38000, Punjab, Pakistan
  • 2 Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, University Road, Tobe Camp, Abbottabad 22060, Pakistan
  • 3 Faculty of Pharmacy, Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia
  • 4 Department of Biomedical Science, Faculty of Medicine and Health Sciences, Universiti Putra Malaysia, Serdang 43400, Malaysia
  • 5 Faculty of Industrial Sciences & Technology, Universiti Malaysia Pahang, Lebuhraya Tun Razak, Gambang Kuantan 26300, Malaysia
Molecules, 2020 Jul 31;25(15).
PMID: 32752125 DOI: 10.3390/molecules25153521

Abstract

In the present study, 2-bromo-4-chlorophenyl-2-bromobutanoate (3) was synthesized via the reaction of 2-bromo-4-chlorophenol with 2-bromobutanoyl bromide in the presence of pyridine. A variety of 2-bromo-4-chlorophenyl-2-bromobutanoate derivatives (5a-f) were synthesized with moderate to good yields via a Pd-catalyzed Suzuki cross-coupling reaction. To find out the reactivity and electronic properties of the compounds, Frontier molecular orbital analysis, non-linear optical properties, and molecular electrostatic potential studies were performed.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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